4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid

C12H11BrN2O2S — CID 116858205

IUPAC4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCCSc1ccc(-c2n[nH]c(C(=O)O)c2Br)cc1
InChIInChI=1S/C12H11BrN2O2S/c1-2-18-8-5-3-7(4-6-8)10-9(13)11(12(16)17)15-14-10/h3-6H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyLUPWMQQDOJNVII-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.65
Rot. Bonds4

About 4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid

4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 116858205) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID116858205
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCCSc1ccc(-c2n[nH]c(C(=O)O)c2Br)cc1
InChIInChI=1S/C12H11BrN2O2S/c1-2-18-8-5-3-7(4-6-8)10-9(13)11(12(16)17)15-14-10/h3-6H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyLUPWMQQDOJNVII-UHFFFAOYSA-N
XLogP3.65
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 116858174
3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid
CID 70506447
4-bromo-3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid
CID 45496321
[3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine
CID 82480014
4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
CID 116858090
4-bromo-N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 110907793
3,4-bis(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 174872476
4-bromo-3-(2-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 50877116
4-bromo-N-[(2R)-2-(ethylamino)propyl]-3-phenyl-1H-pyrazole-5-carboxamide;hydrochloride
CID 120650090
4-chloro-3-(4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 56762534
4-(4-ethylsulfanylphenyl)-2-hydroxybenzoic acid
CID 53227307
4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858180

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid (CID 116858205) is 4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid is CCSc1ccc(-c2n[nH]c(C(=O)O)c2Br)cc1.
What is the InChIKey of 4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is LUPWMQQDOJNVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-2-18-8-5-3-7(4-6-8)10-9(13)11(12(16)17)15-14-10/h3-6H,2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid?
4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 327.20 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 116858205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).